Computational study of vertical ionization potentials using density functional theory and green's function methods

Ching Han Hu, Delano P. Chong

研究成果: Article同行評審

8 引文 斯高帕斯(Scopus)

摘要

Over one hundred vertical ionization potentials (VIPs) were computed using density functional theory (DFT) and Green's function (GF) based methods. The DFT approaches include the unrestricted transition state (uTS) and unrestricted diffuse ionization (uDI) approximations using the Becke88-Perdew86 exchange-correlation functional. Green's function methods include the outer-valence GF (OVGF) approach, the parametrized GF2 (pGF2), and the parametrized GF2 times screened interaction (pGW2) approximations. DFT computations of IPs using the uTS approximation was found to be nearly as accurate as those predicted using the elaborate OVGF method. The much more computationally efficient uDI approximation provides predictions of moderate accuracy and is recommended for computing IPs for larger molecules. We have observed that the average absolute deviations from a uDI calculation using poorer basis set (DZVP) and poorer geometry (AMI optimization) is only slightly larger.

原文English
頁(從 - 到)141-147
頁數7
期刊Journal of the Chinese Chemical Society
47
發行號1
DOIs
出版狀態Published - 2000 一月 1

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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